phenylmethanesulfonyl chloride

• ChemBase编号: 8301
• 分子式: C7H7ClO2S
• 平均质量: 190.64728
• 单一同位素质量: 189.98552814
• SMILES: c1(ccccc1)CS(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C7H7ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: OAHKWDDSKCRNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenylmethanesulfonyl chloride
• IUPAC传统名: phenylmethanesulfonyl chloride
• 别名: α-甲苯磺酰氯; 苯甲磺酰氯; α-甲苯磺酰氯; phenylmethanesulfonyl chloride; α-Toluenesulfonyl chloride; Phenylmethanesulfonyl chloride; alpha-TolueneSulfonyl chloride; Benzylsulfonyl chloride; Phenylmethanesulfonyl chloride; alpha-Toluenesulfonyl chloride; Benzylsulfonyl chloride; Phenylmethanesulphonyl chloride; Benzylsulphonyl chloride

登记号

• CAS号: 1939-99-7
• EC号: 217-717-1
• MDL号: MFCD00007455
• Beilstein号: 972806
• PubChem SID: 24849832; 160971608
• PubChem CID: 74740

理论计算性质

• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.140215
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6816851
• LogD (pH = 7.4): 1.6816851
• Log P: 1.6816851
• 摩尔折射率: 44.8396 cm^3
• 极化性: 18.268105 Å^3

分子性质

理化性质

• 熔点: 89-94°C; 91-93 °C; 92-94 °C(lit.); 92-94°C
• 沸点: 120°C/10mm

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3096
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: true; 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: ≥99.0% (AT); 97%; 98%; 99%
• 级别: puriss.
• 线性分子式: C6H5CH2SO2Cl
• Empirical Formula (Hill Notation): C7H7ClO2S

详细说明

MP Biomedicals - 05206646

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159719

包装
5, 25 g in glass bottle

参考文献

• Reagent for protection of amino groups as benzylsulfonamides which can be cleaved reductively, e.g. Na/NH₃, Raney Ni/H₂: J. Am. Chem. Soc., 79, 639, 645 (1957), or by photolysis: Tetrahedron Lett., 1029 (1979).
• Alcohols can also be protected, e.g. in the presence of 2,6-lutidine, as benzylsulfonates which can be cleaved with NaNH₂ in DMF: Bull. Chem. Soc. Jpn., 59, 1587 (1986).